Local and long-range hybrid density functional study on an organic light-emitting molecule with pull-push structure

Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

Volumn 27, Issue 7, 2011, Pages 1640-1646

  Liu, Xiao Jun ^a   Wang, Ning ^a   Cheng, Hao ^a  

^a BEIJING JIAOTONG UNIVERSITY   (China)

Author keywords

Intramolecular charge transfer; Local hybrid; Long range hybrid; Time dependent density functional theory

Indexed keywords

EID: 79960134322     PISSN: 10006818     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (40)

1. Ju, H. D.;Wan, Y.; Yu, W. T.; Liu, A. Y.; Liu, Y.; Ren, Y.; Tao, X. T.; Zou, D. C. Thin Solid Films 2006, 515, 2403.
2. Zachariasse, K. A.; Druzhinin, S. I.; Bosch, W.; Machinek, R. J. Am. Chem. Soc. 2004, 126, 1705.
3. Zhao, G.; Han, K. Biophys. J. 2008, 94, 38.
4. Zhao, G.; Chen, R.; Sun, M.; Liu, J.; Li, G.; Gao, Y.; Han, K.; Yang, X.; Sun, L. Chem. Eur. J. 2008, 14, 6935.
5. Zhao, G.; Han, K. J. Comput. Chem. 2008, 29, 2010.
6. Grabowski, Z. R.; Rotkiewicz, K.; Siemiarczuk, A.; Cowley, D. J.; Baumann, W. Nouv. J. Chim. 1979, 3, 443.
7. Rettig, W. Angew. Chem. Int. Edit. 1986, 25, 971.
8. Zachariasse, K. A. Chem. Phys. Lett. 2000, 320, 8.
9. Guido, C. A.; Mennucci, B.; Jacquemin, D.; Adamo, C. Phys. Chem. Chem. Phys. 2010, 12, 8016.
10. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433.
11. Scalmani, G.; Frisch, M. J.; Mennucci, B.; Tomasi, J.; Cammi, R.; Barone, V. J. Chem. Phys. 2006, 124.
12. Barone, V.; Improta, R.; Rega, N. Accounts Chem. Res. 2008, 41, 605.
13. Jacquemin, D.; Wathelet, V.; Perpete, E. A.; Adamo, C. J. Chem. Theory Comput. 2009, 5, 2420.
14. Jacquemin, D.; Perpete, E. A.; Ciofini, I.; Adamo, C. Accounts Chem. Res. 2009, 42, 326.
15. Amat, A.; Clementi, C.; De Angelis, F.; Sgamellotti, A.; Fantacci, S. J. Phys. Chem. A 2009, 113, 15118.
16. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
17. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
18. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
19. Ernzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029.
20. Adamo, C.; Scuseria, G. E.; Barone, V. J. Chem. Phys. 1999, 111, 2889.
21. Andzelm, J.; Rinderspacher, B. C.; Rawlett, A.; Dougherty, J.; Baer, R.; Govind, N. J. Chem. Theory Comput. 2009, 5, 2835.
22. Plotner, J.; Tozer, D. J.; Dreuw, A. J. Chem. Theory Comput. 2010, 6, 2315.
23. Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009.
24. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007.
25. Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51.
26. Chai, J. D.; Head-Gordon, M. J. Chem. Phys. 2008, 128, 84106.
27. Chai, J. D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615.
28. Zhao, Y.; Truhlar, D. Theor. Chem. Acc. 2008, 120, 215.
29. Jacquemin, D.; Perpete, E. A.; Scuseria, G. E.; Ciofini, I.; Adamo, C. J. Chem. Theory Comput. 2008, 4, 123.
30. Boese, A. D.; Martin, J. M. L. J. Chem. Phys. 2004, 121, 3405.
31. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
32. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
33. Ju, H. D. Design, Synthesis and Properties of Isophorone-based Light-emitting Materials. Ph. D. Dissertation, Shandong University, Jinan, 2007.
34. Cammi, R.; Cossi, M.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1996, 105, 10556.
35. Cammi, R.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1996, 104, 4611.
36. Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Al-Laham, M. A.; Shirley, W. A.; Mantzaris, J. J. Chem. Phys. 1988, 89, 2193.
37. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
38. Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 09, Revision A.02; Gaussian, Inc.:Wallingford CT, 2009.
39. Le Bahers, T.; Pauporte, T.; Scalmani, G.; Adamo, C.; Ciofini, I. Phys. Chem. Chem. Phys. 2009, 11, 11276.
40. Stsiapura, V. I.; Maskevich, A. A.; Kuzmitsky, V. A.; Turoverov, K. K.; Kuznetsova, I. M. J. Phys. Chem. A 2007, 111, 4829.